3BMC

Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor (NADP+) and substrate (folate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	74.441, 88.596, 81.587
Unit cell angles	90.00, 115.34, 90.00

Refinement procedure

Resolution	37.670 - 2.600
R-factor	0.192
Rwork	0.189
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.460
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.737	37.670	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.068	0.028	0.377
Total number of observations		1601	7093
Number of reflections	23556
<I/σ(I)>	9.1	15.6	2
Completeness [%]	81.1	76.2	74
Redundancy	2.2	2.3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	2-3M sodium acetate, 10-100mM sodium citrate, pH 4.5, vapor diffusion, hanging drop, temperature 293K